Abstract
We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C-11 and C-33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.